N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 427687
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCNc2nccc(c2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5O/c1-13-6-8-19-17(12-13)20-10-11-21-18(24)15-4-2-14(3-5-15)16-7-9-22-23-16/h2-9,12H,10-11H2,1H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: CSYYMLWJEWMXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.255518
• Log P: 2.5495274
• Molar Refractivity: 95.9653 cm^3
• Polarizability: 36.203873 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.3727665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1925143

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -3.31
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3